7RMU

Structure of Thermomonospora curvata heme-containing DyP-type peroxidase with a modified axial ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2021-07-22
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 32 1 2
Unit cell lengths	87.698, 87.698, 107.870
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.850 - 2.100
R-factor	0.1733
Rwork	0.170
R-free	0.21030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jxu
RMSD bond length	0.007
RMSD bond angle	0.915
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.17.1-3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.078	0.037	0.816
Rmeas	0.080	0.038	0.850
Rpim	0.017	0.008	0.224
Total number of observations	577899
Number of reflections	27294	2901	2237
<I/σ(I)>	10.5
Completeness [%]	97.8	100	81.5
Redundancy	21.2	22.2	12.2
CC(1/2)		1.000	0.410

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	0.1 M sodium citrate tribasic (pH 5.6), 0.5 M ammonium sulfate, 1.0 M lithium sulfate